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Fullerene-porphyrin supramolecular nanocables

机译:富勒烯-卟啉超分子纳米电缆

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Novel fullerene-porphyrin supramolecular nanocables were designed and their electronic properties were studied using computational modeling and first-principles density functional theory. It is demonstrated that two well-defined fullerene-porphyrin nanocables have clear channels for charge transport by electrons and holes. These two interesting nanocables have zigzag or helical chains of C_(60) molecules around a π-stacked porphyrin core. They also have frontier electronic states which are spatially extended along the axes of the nanocables. Ballistic electronic transport is possible for ultrafast transfer of electrons along C_(60) chains. We believe these supramolecular nanocables can play important roles in molecular electronics, optoelectronics and photovoltaics.
机译:设计了新型富勒烯-卟啉超分子纳米电缆,并利用计算模型和第一性原理密度泛函理论研究了它们的电子性能。事实证明,两种定义明确的富勒烯-卟啉纳米电缆具有清晰的通道,可通过电子和空穴进行电荷传输。这两个有趣的纳米电缆在π堆叠的卟啉核周围具有C_(60)分子的锯齿形或螺旋形链。它们还具有沿纳米电缆的轴在空间上延伸的前沿电子态。弹道电子传输可能使电子沿C_(60)链超快转移。我们相信这些超分子纳米电缆可以在分子电子,光电子和光伏领域发挥重要作用。

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